Electron density distribution in a thiourea pyridinium nitrate inclusion compound

被引：2

作者：

Latosinska, JN ^{[1
]}

Pajzderska, A ^{[1
]}

Wasicki, J ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Inst Phys, PL-61614 Poznan, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2006年 / 786卷 / 01期

关键词：

thiourea pyridinium nitrate; inclusion compounds; charge; dipole moments; charge density distribution; electrostatic potential;

D O I：

10.1016/j.molstruc.2005.10.039

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The study presented has been focussed on characterization of electron density distribution in a thiourea pyridinium nitrate inclusion system [(NH2)(2)CS](2)(C5H5NH)+NO3- by quantum chemistry (DFT) calculations. The atomic charges, dipole moments and electrostatic potentials has been calculated for large clusters of two types corresponding to two neighbouring fragments of the host-guest structure cut out in a different way from the low-temperature crystallographic structure. A transfer of electron density from the nitrate anions over to thiourea molecules and pyridinium cations have been revealed. The polarization of the selected species in host-guest system has been analysed. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：76 / 83

页数：8

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